GENERAL INFO

Title: 000117810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -466.424991018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4526 -1.2644 1.1545 1.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4118 -68.5810 -72.2038 -2.9395 1.5721 1.4974

JOB |

Energies

Energy Value Units
SCF Done: -466.424981638 Eh
Zero-point correction 0.257819 Eh
Thermal correction to Energy 0.270261 Eh
Thermal correction to Enthalpy 0.271205 Eh
Thermal correction to Gibbs Free Energy 0.219550 Eh
Sum of electronic and zero-point Energies -466.167163 Eh
Sum of electronic and thermal Energies -466.154721 Eh
Sum of electronic and thermal Enthalpies -466.153777 Eh
Sum of electronic and thermal Free Energies -466.205432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4405 1.3217 -1.0935 1.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3593 -69.1149 -71.5819 2.7761 -2.1606 1.5386

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